{[(1S,2S,15S)-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-11,13-dien-5-ylidene]amino}urea

• ChemBase编号: 200420
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: [C@@]12(C(=CC=C1C1=CC(=O)OC1)C1[C@@H]([C@@]3(C(CC(=NNC(=O)N)CC3)CC1)C)CC2)C
• Canonical SMILES: NC(=O)NN=C1CC[C@]2(C(C1)CCC1[C@@H]2CC[C@]2(C1=CC=C2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C24H31N3O3/c1-23-9-7-16(26-27-22(25)29)12-15(23)3-4-17-19-6-5-18(14-11-21(28)30-13-14)24(19,2)10-8-20(17)23/h5-6,11,15,17,20H,3-4,7-10,12-13H2,1-2H3,(H3,25,27,29)/t15?,17?,20-,23-,24+/m0/s1
• InChIKey: IQHOBXJZVLLMTG-QOZUSGQSSA-N

名称和登记号

名称

• IUPAC标准名: {[(1S,2S,15S)-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-5-ylidene]amino}urea
• IUPAC传统名: [(1S,2S,15S)-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-5-ylidene]aminourea

登记号

• PubChem SID: 164256330
• PubChem CID: 71753167

理论计算性质

• Acid pKa: 7.234019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6266785
• LogD (pH = 7.4): 2.243528
• Log P: 2.6347091
• 摩尔折射率: 116.4611 cm^3
• 极化性: 44.406116 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds